Finding Potent Inhibitors Against SARS-CoV-2 Main Protease Through Virtual Screening, ADMET, and Molecular Dynamic Simulation Studies

24 July 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We have performed vitual screening of 1000 ligands and identified 9 compounds that can potentially inhibit SARS-CoV-2 3CLpro. This docking study is further complemented by the MD/MMGBSA study.

Keywords

SARS-CoV-2 3CLpro
Molecular Dynamics Simulation Study
MMGBSA – Molecular-Mechanics-Generalized-Born-Surface-Area
virtual screening

Supplementary materials

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